diethyl [(E)-1,1,1,2,2,3-hexafluoro-6-methylhept-3-en-4-yl] phosphate

C12H19F6O4P — CID 134931909

IUPACdiethyl [(E)-1,1,1,2,2,3-hexafluoro-6-methylhept-3-en-4-yl] phosphate
SMILESCCOP(=O)(OCC)O/C(CC(C)C)=C(/F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H19F6O4P/c1-5-20-23(19,21-6-2)22-9(7-8(3)4)10(13)11(14,15)12(16,17)18/h8H,5-7H2,1-4H3/b10-9+
InChIKeyQSPKBGXECVBJIA-MDZDMXLPSA-N
MW372.24 g/mol
LogP5.61
Rot. Bonds9

About diethyl [(E)-1,1,1,2,2,3-hexafluoro-6-methylhept-3-en-4-yl] phosphate

diethyl [(E)-1,1,1,2,2,3-hexafluoro-6-methylhept-3-en-4-yl] phosphate (PubChem CID 134931909) has the molecular formula C12H19F6O4P and a molecular weight of 372.24 g/mol. Its IUPAC name is diethyl [(E)-1,1,1,2,2,3-hexafluoro-6-methylhept-3-en-4-yl] phosphate.

Molecular Properties

Compound Namediethyl [(E)-1,1,1,2,2,3-hexafluoro-6-methylhept-3-en-4-yl] phosphate
PubChem CID134931909
Molecular FormulaC12H19F6O4P
Molecular Weight372.24 g/mol
Exact Mass372.09
IUPAC Namediethyl [(E)-1,1,1,2,2,3-hexafluoro-6-methylhept-3-en-4-yl] phosphate
SMILESCCOP(=O)(OCC)O/C(CC(C)C)=C(/F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H19F6O4P/c1-5-20-23(19,21-6-2)22-9(7-8(3)4)10(13)11(14,15)12(16,17)18/h8H,5-7H2,1-4H3/b10-9+
InChIKeyQSPKBGXECVBJIA-MDZDMXLPSA-N
XLogP5.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.24
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

diethyl [(E)-3,4,4,5,5,5-hexafluoropent-2-en-2-yl] phosphate
CID 134868425
diethyl [(E)-1,1,1,2,2,3-hexafluorooct-3-en-4-yl] phosphate
CID 134931908
diethyl [(E)-5,6,6,7,7,8,8,9,9,10,10,11,11,11-tetradecafluoro-2-methylundec-4-en-4-yl] phosphate
CID 134931917
diethyl [(E)-1,1,1,2-tetrafluorohept-2-en-3-yl] phosphate
CID 134932307
diethyl [(E)-1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl] phosphate
CID 134932320
diethyl [(3E)-1,1,1,2,2,3-hexafluoroocta-3,7-dien-4-yl] phosphate
CID 134932321
diethyl [(E)-1,1,1,2-tetrafluoro-5-methylhex-2-en-3-yl] phosphate
CID 134932417
diethyl [(E)-1,1,1,2-tetrafluoro-6-methylhept-2-en-3-yl] phosphate
CID 134932418
diethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluoro-2-methyldodec-5-en-5-yl] phosphate
CID 134932812
diethyl [(2E)-1,1,1,2-tetrafluorohepta-2,6-dien-3-yl] phosphate
CID 134933096
Diethyl 1,1,1,2,2,3-hexafluorooct-3-en-4-yl phosphate
CID 71337010
Diethyl 1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl phosphate
CID 71337011

Frequently Asked Questions

What is the IUPAC name of diethyl [(E)-1,1,1,2,2,3-hexafluoro-6-methylhept-3-en-4-yl] phosphate?
The IUPAC name of diethyl [(E)-1,1,1,2,2,3-hexafluoro-6-methylhept-3-en-4-yl] phosphate (CID 134931909) is diethyl [(E)-1,1,1,2,2,3-hexafluoro-6-methylhept-3-en-4-yl] phosphate.
What is the SMILES notation for diethyl [(E)-1,1,1,2,2,3-hexafluoro-6-methylhept-3-en-4-yl] phosphate?
The canonical SMILES for diethyl [(E)-1,1,1,2,2,3-hexafluoro-6-methylhept-3-en-4-yl] phosphate is CCOP(=O)(OCC)O/C(CC(C)C)=C(/F)C(F)(F)C(F)(F)F.
What is the InChIKey of diethyl [(E)-1,1,1,2,2,3-hexafluoro-6-methylhept-3-en-4-yl] phosphate?
The InChIKey is QSPKBGXECVBJIA-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H19F6O4P/c1-5-20-23(19,21-6-2)22-9(7-8(3)4)10(13)11(14,15)12(16,17)18/h8H,5-7H2,1-4H3/b10-9+.
What are the key properties of diethyl [(E)-1,1,1,2,2,3-hexafluoro-6-methylhept-3-en-4-yl] phosphate?
diethyl [(E)-1,1,1,2,2,3-hexafluoro-6-methylhept-3-en-4-yl] phosphate has a molecular weight of 372.24 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(E)-1,1,1,2,2,3-hexafluoro-6-methylhept-3-en-4-yl] phosphate is sourced from PubChem (CID 134931909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).